3-(3-chloro-4-methoxyphenyl)-1-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]urea

• ChemBase编号: 740827
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)N(Cc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)Cl)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H23ClN2O4/c1-24-11-10-22(13-14-4-7-16(25-2)8-5-14)19(23)21-15-6-9-18(26-3)17(20)12-15/h4-9,12H,10-11,13H2,1-3H3,(H,21,23)
• InChIKey: BDVBPVINERYNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-4-methoxyphenyl)-1-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]urea
• IUPAC传统名: 3-(3-chloro-4-methoxyphenyl)-1-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]urea
• 别名: N'-(3-chloro-4-methoxyphenyl)-N-(4-methoxybenzyl)-N-(2-methoxyethyl)urea

理论计算性质

JChem

• 摩尔折射率: 102.7784 cm^3
• 极化性: 39.099937 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.64578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2909625
• LogD (pH = 7.4): 3.2909622
• Log P: 3.2909625

Provided by Chembridge

• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.94